Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.252 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density12.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.000 | 267.5 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.003 | 267.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.006 | 183.0 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 0.007 | 126.1 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 0.009 | 183.0 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 0> | 0.010 | 205.9 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.013 | 56.3 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 0.013 | 45.7 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.014 | 183.0 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.019 | 267.5 |
MgF2 (mp-1249) | <1 1 1> | <1 0 1> | 0.020 | 241.7 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.020 | 98.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.023 | 183.0 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 0.024 | 205.9 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.029 | 225.2 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 0> | 0.033 | 118.9 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.037 | 183.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 0.038 | 22.9 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.039 | 112.6 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 0.049 | 114.4 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.051 | 267.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 0.055 | 140.8 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.056 | 183.0 |
Ga2O3 (mp-886) | <1 0 1> | <1 1 0> | 0.064 | 277.3 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.068 | 267.5 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 0.078 | 126.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 0.080 | 225.2 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.085 | 267.5 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 0.090 | 183.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 0.093 | 251.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.096 | 253.4 |
TiO2 (mp-390) | <1 1 1> | <0 0 1> | 0.098 | 323.8 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 0.101 | 205.9 |
Si (mp-149) | <1 1 0> | <1 0 0> | 0.103 | 251.6 |
Al (mp-134) | <1 1 0> | <1 0 0> | 0.103 | 22.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.106 | 267.5 |
ZnO (mp-2133) | <1 0 1> | <1 1 1> | 0.108 | 294.3 |
TbScO3 (mp-31119) | <1 1 0> | <1 1 0> | 0.109 | 317.0 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 0.109 | 323.8 |
MgF2 (mp-1249) | <1 0 1> | <1 1 0> | 0.113 | 79.2 |
BN (mp-984) | <1 0 1> | <1 0 0> | 0.115 | 183.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.117 | 112.6 |
CdTe (mp-406) | <1 0 0> | <1 0 1> | 0.121 | 349.2 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.130 | 98.5 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 0.131 | 214.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 0.134 | 317.0 |
InSb (mp-20012) | <1 0 0> | <1 0 1> | 0.136 | 349.2 |
ZnO (mp-2133) | <1 1 0> | <1 0 0> | 0.145 | 91.5 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 0.146 | 205.9 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 0.152 | 225.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
190 | 132 | 120 | 0 | 0 | 0 |
132 | 190 | 120 | 0 | 0 | 0 |
120 | 120 | 284 | 0 | 0 | 0 |
0 | 0 | 0 | 93 | 0 | 0 |
0 | 0 | 0 | 0 | 93 | 0 |
0 | 0 | 0 | 0 | 0 | 29 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.9 | -6.4 | -1.9 | 0 | 0 | 0 |
-6.4 | 10.9 | -1.9 | 0 | 0 | 0 |
-1.9 | -1.9 | 5.1 | 0 | 0 | 0 |
0 | 0 | 0 | 10.8 | 0 | 0 |
0 | 0 | 0 | 0 | 10.8 | 0 |
0 | 0 | 0 | 0 | 0 | 34.6 |
Shear Modulus GV62 GPa |
Bulk Modulus KV156 GPa |
Shear Modulus GR47 GPa |
Bulk Modulus KR153 GPa |
Shear Modulus GVRH55 GPa |
Bulk Modulus KVRH155 GPa |
Elastic Anisotropy1.62 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr10Sb3Te7 (mp-676935) | 0.4870 | 0.149 | 3 |
LiNi9S10 (mp-676685) | 0.5039 | 0.095 | 3 |
LiNi9S10 (mp-774863) | 0.4623 | 0.102 | 3 |
Ni2SbTe (mp-676310) | 0.4896 | 0.010 | 3 |
Co2SbTe (mp-675568) | 0.3069 | 0.043 | 3 |
NiSe (mp-662) | 0.0288 | 0.053 | 2 |
MnTe (mp-404) | 0.0076 | 0.648 | 2 |
TeRh (mp-1628) | 0.0080 | 0.020 | 2 |
MnTe (mp-909046) | 0.0106 | 0.648 | 2 |
AuSe (mp-10678) | 0.0357 | 0.252 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sn_d Ir |
Final Energy/Atom-6.6670 eV |
Corrected Energy-26.6679 eV
-26.6679 eV = -26.6679 eV (uncorrected energy)
|
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)